3-Quinolinecarbonitrile, 4-hydroxy-8-(trifluoromethyl)-

Base Information

• Chemical Name: 3-Quinolinecarbonitrile, 4-hydroxy-8-(trifluoromethyl)-
• CAS No.: 71083-67-5
• Molecular Formula: C₁₁H₅F₃N₂O
• Molecular Weight: 238.169
• DSSTox Substance ID: DTXSID40697473
• Wikidata: Q82627383
• Mol file: 71083-67-5.mol

Synonyms:61338-18-9;3-Quinolinecarbonitrile, 4-hydroxy-8-(trifluoromethyl)-;71083-67-5;4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonitrile;4-HYDROXY-8-(TRIFLUOROMETHYL)QUINOLINE-3-CARBONITRILE;3-Quinolinecarbonitrile, 1,4-dihydro-4-oxo-8-(trifluoromethyl)-;3-Quinolinecarbonitrile,4-hydroxy-8-(trifluoromethyl)-;DTXSID40697473;SB70494;4-Hydroxy-8-(trifluoromethyl)-3-quinolinecarbonitrile;4-Oxo-8-(trifluoromethyl)-1,4-dihydroquinoline-3-carbonitrile;3-Quinolinecarbonitrile,1,4-dihydro-4-oxo-8-(trifluoromethyl)-

Chemical Property of 3-Quinolinecarbonitrile, 4-hydroxy-8-(trifluoromethyl)-

Chemical Property:

• Vapor Pressure: 0.00076mmHg at 25°C
• Boiling Point: 306.7°C at 760 mmHg
• Flash Point: 139.3°C
• PSA: 56.65000
• Density: 1.48g/cm³
• LogP: 2.41858
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 238.03539727
• Heavy Atom Count: 17
• Complexity: 418

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)C(F)(F)F)NC=C(C2=O)C#N

Technology Process of 3-Quinolinecarbonitrile, 4-hydroxy-8-(trifluoromethyl)-

There total 3 articles about 3-Quinolinecarbonitrile, 4-hydroxy-8-(trifluoromethyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 46.0%

ethyl (ethoxymethylene)cyanoacetate (94-05-3,42466-69-3) + 2-(trifluoromethyl)benzenamine (88-17-5) → 4-hydroxy-8-(trifluoromethyl)quinoline-3-carbonitrile (71083-67-5,61338-18-9)

Guidance literature:

ethyl (ethoxymethylene)cyanoacetate; 2-(trifluoromethyl)benzenamine; In dichloromethane; at 20 ℃;

With diphenyl ether-biphenyl eutectic; In dichloromethane; for 1h; Further stages.; Heating;

DOI:10.1016/j.bmc.2007.03.013

Reference yield:

C13H11F3N2O2 (625367-14-8) → 4-hydroxy-8-(trifluoromethyl)quinoline-3-carbonitrile (71083-67-5,61338-18-9)

Guidance literature:

In diphenyl ether-biphenyl eutectic; Heating;

DOI:10.1016/j.bmcl.2009.11.062

Reference yield:

→ 4-Oxo-8-trifluoromethyl-1,4-dihydro-quinoline-3-carbonitrile (71083-67-5)

Guidance literature:

o-Trifluormethyl-anilin, Cyanacetat 173;

DOI:10.1021/jm00193a013

upstream raw materials:

ethyl (ethoxymethylene)cyanoacetate

2-(trifluoromethyl)benzenamine

C₁₃H₁₁F₃N₂O₂

Downstream raw materials:

4-chloro-8-(trifluoromethyl)quinoline-3-carbonitrile

4-(3-aminophenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile